N-[2-(3-methoxyphenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 334024
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C27H32N4O2/c1-3-7-26-28-17-20(18-29-26)19-31-14-12-21(13-15-31)27(32)30-25-11-5-4-10-24(25)22-8-6-9-23(16-22)33-2/h4-6,8-11,16-18,21H,3,7,12-15,19H2,1-2H3,(H,30,32)
• InChIKey: QBYCMNRCLOTCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-methoxy-2-biphenylyl)-1-[(2-propyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.343947
• LogD (pH = 7.4): 4.064966
• Log P: 4.564941
• 摩尔折射率: 133.3759 cm^3
• 极化性: 51.962326 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5